GENERAL INFO

Title: 000006230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -926.852588427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4842 0.5119 -1.9273 4.0145

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4265 -122.5267 -131.1115 -9.8248 15.7719 1.5459

JOB |

Energies

Energy Value Units
SCF Done: -926.852536084 Eh
Zero-point correction 0.410534 Eh
Thermal correction to Energy 0.430940 Eh
Thermal correction to Enthalpy 0.431884 Eh
Thermal correction to Gibbs Free Energy 0.363238 Eh
Sum of electronic and zero-point Energies -926.442003 Eh
Sum of electronic and thermal Energies -926.421596 Eh
Sum of electronic and thermal Enthalpies -926.420652 Eh
Sum of electronic and thermal Free Energies -926.489298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5328 0.3935 -1.8662 4.0148

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5077 -122.2089 -130.6661 -8.5745 15.2795 0.8356

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